6R59

Crystal structure of PPEP-1(E143A/Y178F) in complex with substrate peptide Ac-EVAPPVP-NH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-11-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	37.110, 42.950, 122.240
Unit cell angles	90.00, 96.60, 90.00

Refinement procedure

Resolution	40.492 - 1.650
R-factor	0.1926
Rwork	0.191
R-free	0.21950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a0p
RMSD bond length	0.008
RMSD bond angle	0.734
Data reduction software	XDS (20160617)
Data scaling software	XDS (20160617)
Phasing software	PHENIX
Refinement software	PHENIX ((dev_3395: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.492	1.710
High resolution limit [Å]	1.650	1.650
Number of reflections	44656
<I/σ(I)>	12.7
Completeness [%]	96.0
Redundancy	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1.5 microl 12 mg per ml rPPEP-1 E143A Y178F with 6 mM substrate peptide in 20 mM Tris pH 7.5, 200 mM NaCl was mixed with 1.5 microl precipitant solution containing: 100 mM Tris pH 9.0, 2.1 M ammonium phosphate dibasic. Reservoir volume: 200 microl